5-CHLORO-3-METHYL-1-PHENYL-1H-PYRAZOLE-4-CARBALDEHYDE

The 1H-Pyrazole-4-carboxaldehyde,5-chloro-3-methyl-1-phenyl- is an organic compound with the formula C₁₁H₉ClN₂O. The IUPAC name of this chemical is 5-chloro-3-methyl-1-phenylpyrazole-4-carbaldehyde. With the CAS registry number 947-95-5, it is also named as Pyrazole-4-carboxaldehyde, 5-chloro-3-methyl-1-phenyl-. The product's categories are Building Blocks; Halogenated Heterocycles; Heterocyclic Building Blocks; Pyrazoles; PyrazolesHeterocyclic Building Blocks. Besides, it is a light yellow to yellow flake or needle, which should be stored in a closed cool and dry place.

Physical properties about 1H-Pyrazole-4-carboxaldehyde,5-chloro-3-methyl-1-phenyl- are: (1)ACD/LogP: 2.69; (2)ACD/LogD (pH 5.5): 2.69; (3)ACD/LogD (pH 7.4): 2.69; (4)ACD/BCF (pH 5.5): 64.92; (5)ACD/BCF (pH 7.4): 64.92; (6)ACD/KOC (pH 5.5): 690.11; (7)ACD/KOC (pH 7.4): 690.11; (8)#H bond acceptors: 3; (9)#Freely Rotating Bonds: 2; (10)Polar Surface Area: 34.89 Å²; (11)Index of Refraction: 1.611; (12)Molar Refractivity: 60.41 cm³; (13)Molar Volume: 173.8 cm³; (14)Polarizability: 23.95×10^-24cm³; (15)Surface Tension: 44.9 dyne/cm; (16)Density: 1.26 g/cm³; (17)Flash Point: 169.2 °C; (18)Enthalpy of Vaporization: 60.13 kJ/mol; (19)Boiling Point: 356.1 °C at 760 mmHg; (20)Vapour Pressure: 2.99E-05 mmHg at 25°C.

Preparation: this chemical can be prepared by N,N-dimethyl-formamide and 5-methyl-2-phenyl-1,2-dihydro-pyrazol-3-one. This reaction will need reagent POCl₃. The reaction temperature is 0 °C. The yield is about 78%.

Uses of 1H-Pyrazole-4-carboxaldehyde,5-chloro-3-methyl-1-phenyl-: it can be used to produce 4-methyl-6-phenyl-6H-pyrazolo[4,3-d]isoxazole. It will need reagent hydroxylamine. The yield is about 79.39%.

When you are using this chemical, please be cautious about it as the following:
This chemical is irritating to eyes, respiratory system and skin. When you are using it, wear suitable protective clothing.

You can still convert the following datas into molecular structure:
(1)SMILES: O=Cc2c(nn(c1ccccc1)c2Cl)C
(2)InChI: InChI=1/C11H9ClN2O/c1-8-10(7-15)11(12)14(13-8)9-5-3-2-4-6-9/h2-7H,1H3
(3)InChIKey: DKZPJLZXLKAMDO-UHFFFAOYAI
(4)Std. InChI: InChI=1S/C11H9ClN2O/c1-8-10(7-15)11(12)14(13-8)9-5-3-2-4-6-9/h2-7H,1H3
(5)Std. InChIKey: DKZPJLZXLKAMDO-UHFFFAOYSA-N